Materials Data on NaTi4O8 by Materials Project
Abstract
NaTi4O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.50 Å. There are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the third Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-757433
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; NaTi4O8; Na-O-Ti
- OSTI Identifier:
- 1290808
- DOI:
- https://doi.org/10.17188/1290808
Citation Formats
The Materials Project. Materials Data on NaTi4O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290808.
The Materials Project. Materials Data on NaTi4O8 by Materials Project. United States. doi:https://doi.org/10.17188/1290808
The Materials Project. 2020.
"Materials Data on NaTi4O8 by Materials Project". United States. doi:https://doi.org/10.17188/1290808. https://www.osti.gov/servlets/purl/1290808. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1290808,
title = {Materials Data on NaTi4O8 by Materials Project},
author = {The Materials Project},
abstractNote = {NaTi4O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.50 Å. There are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the third Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti+3.75+ atoms.},
doi = {10.17188/1290808},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}